MMsINC Database Search


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MMsINC code: MMs02008685

Type: Neutral
Formula: C₁₉H₁₉N₃OS

SMILES:

S(C)c1cc(N2CC(CC2=O)c2nc3c(n2C)cccc3)ccc1

InChI:

InChI=1/C19H19N3OS/c1-21-17-9-4-3-8-16(17)20-19(21)13-10-18(23)22(12-13)14-6-5-7-15(11-14)24-2/h3-9,11,13H,10,12H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2245 kcal/mol

Physical Properties
Molecular Weight: 337.447 g/mol	logS: -4.3826	SlogP: 4.1749	Reactive groups: 0

Topological Properties
Globularity: 0.0713826	Sterimol/B1: 2.11466	Sterimol/B2: 3.71647	Sterimol/B3: 4.9889
Sterimol/B4: 7.00345	Sterimol/L: 19.2507

Surface and Volume Properties
Accessible surface: 596	Positive charged surface: 353.397	Negative charged surface: 242.603	Volume: 324.5
Hydrophobic surface: 501.173	Hydrophilic surface: 94.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.